NMPC 555-Acteoside (5281800)
  -OEChem-12012303543D

 80 83  0     1  0  0  0  0  0999 V2000
   -0.0276    1.7422    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.3824    0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    2.7962    1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.8822    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.0732    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    2.1930    1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    5.2948    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    5.3208   -1.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    3.7009   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -4.0003    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.0859   -1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    0.6752   -2.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -1.8901   -2.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250   -1.4034    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6043   -2.6723   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    0.7771    0.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2613   -0.6135    0.3172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1041    1.0156    0.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0975   -1.6847    1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4020    2.9093    0.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3249    4.1306   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430   -0.1566    1.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4386    4.0995   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8042    3.8987   -0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7659    2.6805    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8684   -3.0670    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    2.5254    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -0.6893    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.0994   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -0.4073    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.3570   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -0.7993    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.6006   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.1255   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -2.0865    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -0.2369   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -2.4490   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -1.8804   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016   -1.5241   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -1.5068    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.5186   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993   -1.7713    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -2.7834   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918   -2.4097   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    0.8606    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.6160   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.1943   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.7358    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    3.0899    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    4.1907   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.2075    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    3.2945   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    4.8042   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.7626   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -3.3784    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -3.0862   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4013    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    2.3877    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.6605    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.0350    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    5.3165    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    5.4269   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    2.8807   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -1.7573    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.4112    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -4.8711    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -0.9393    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.6619    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.3556    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -1.6138   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    1.1290   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930   -2.8162    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -3.4554   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -0.9893    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879   -2.8180   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    1.5093   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -2.8150   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3481   -3.2814   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3329   -0.9768    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933   -3.1170   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 21  1  0  0  0  0
  7 61  1  0  0  0  0
  8 23  1  0  0  0  0
  8 62  1  0  0  0  0
  9 24  1  0  0  0  0
  9 63  1  0  0  0  0
 10 26  1  0  0  0  0
 10 66  1  0  0  0  0
 11 29  2  0  0  0  0
 12 36  1  0  0  0  0
 12 76  1  0  0  0  0
 13 39  1  0  0  0  0
 13 77  1  0  0  0  0
 14 42  1  0  0  0  0
 14 79  1  0  0  0  0
 15 44  1  0  0  0  0
 15 80  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 19 26  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  2  0  0  0  0
 35 72  1  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 37 73  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 74  1  0  0  0  0
 41 43  2  0  0  0  0
 41 75  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281800

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
39
82
80
37
73
61
53
98
66
96
64
60
77
46
83
35
50
38
41
79
85
88
91
13
22
90
62
47
63
75
76
40
67
5
25
44
58
33
20
52
68
54
17
31
57
99
65
72
74
18
34
97
70
56
32
42
78
89
21
28
81
69
45
48
71
30
24
27
26
49
84
11
10
12
94
51
9
92
36
19
93
23
15
43
59
14
95
100
7
16
86
87
8
55
4
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.56
10 -0.68
11 -0.57
12 -0.53
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.56
23 0.28
24 0.28
25 0.28
26 0.28
28 0.28
29 0.71
3 -0.56
30 0.14
31 -0.14
32 -0.14
33 -0.18
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 0.03
39 0.08
4 -0.43
40 -0.15
41 -0.15
42 0.08
43 -0.15
44 0.08
5 -0.56
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
66 0.4
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.45
77 0.45
78 0.15
79 0.45
8 -0.68
80 0.45
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 16 17 18 19 22 rings
6 3 20 21 23 24 25 rings
6 32 34 35 36 37 39 rings
6 38 40 41 42 43 44 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_CONFORMER_ID>
0050980800000001

> <PUBCHEM_MMFF94_ENERGY>
123.422

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18413388748152093995
11331351 85 17774716567023447937
13617811 41 18335417989776445782
13782708 43 17632568345621177282
14040222 275 18337676428781376234
14295346 376 18271817761200364998
14400156 266 18341894078925374997
14918310 93 17489311867252390126
15198563 99 18335410241165165453
15400415 2 17329692233479704745
16989713 51 18410291368109578941
16991971 28 18338799017511397107
21792938 79 15502388819470618709
21792965 169 18186812353384568246
21927370 108 18408044018435354859
23576562 1 18260831492692807548
25269216 80 18411420592995939414
3552219 110 17822014198754523725
44880168 125 17489013950718597558

> <PUBCHEM_SHAPE_MULTIPOLES>
817.46
26.18
6.09
2.12
6.51
9.23
-0.69
-31.5
-8.29
-7.93
-1.71
3.24
-0.14
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1733.013

> <PUBCHEM_SHAPE_VOLUME>
450.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
